GENERAL INFO

Title: 000030982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1169.93924508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4834 5.4201 -1.3784 14.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9590 -110.7147 -135.6356 -5.6326 11.4340 6.4996

JOB |

Energies

Energy Value Units
SCF Done: -1169.93926963 Eh
Zero-point correction 0.447399 Eh
Thermal correction to Energy 0.472700 Eh
Thermal correction to Enthalpy 0.473644 Eh
Thermal correction to Gibbs Free Energy 0.391902 Eh
Sum of electronic and zero-point Energies -1169.491871 Eh
Sum of electronic and thermal Energies -1169.466570 Eh
Sum of electronic and thermal Enthalpies -1169.465625 Eh
Sum of electronic and thermal Free Energies -1169.547367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1390 -4.8978 -1.9705 14.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2283 -109.6615 -138.0318 -2.9418 -9.2769 -0.4968

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